benzoyl cyanide

C8H5NO — CID 11953

IUPACbenzoyl cyanide
SMILESN#CC(=O)c1ccccc1
InChIInChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
InChIKeyGJQBHOAJJGIPRH-UHFFFAOYSA-N
MW131.13 g/mol
LogP1.39
Rot. Bonds1

About benzoyl cyanide

benzoyl cyanide (PubChem CID 11953) has the molecular formula C8H5NO and a molecular weight of 131.13 g/mol. Its IUPAC name is benzoyl cyanide.

Molecular Properties

Compound Namebenzoyl cyanide
PubChem CID11953
Molecular FormulaC8H5NO
Molecular Weight131.13 g/mol
Exact Mass131.04
IUPAC Namebenzoyl cyanide
SMILESN#CC(=O)c1ccccc1
InChIInChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H
InChIKeyGJQBHOAJJGIPRH-UHFFFAOYSA-N
XLogP1.39
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_cyanide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzoyl cyanide?
The IUPAC name of benzoyl cyanide (CID 11953) is benzoyl cyanide.
What is the SMILES notation for benzoyl cyanide?
The canonical SMILES for benzoyl cyanide is N#CC(=O)c1ccccc1.
What is the InChIKey of benzoyl cyanide?
The InChIKey is GJQBHOAJJGIPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H.
What are the key properties of benzoyl cyanide?
benzoyl cyanide has a molecular weight of 131.13 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzoyl cyanide is sourced from PubChem (CID 11953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).